6950
  -OEChem-09042104433D

 29 29  0     1  0  0  0  0  0999 V2000
    0.4439    2.5457   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.4774    0.2080 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9357    3.0588   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -3.7033   -0.0372 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1702   -3.1412    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.8510    0.0602 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9620   -2.8398    0.0430 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5160    0.6163   -0.4565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0554    0.2393   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.1299    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.0877   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.2286   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.1022   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.6404    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.8634   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.4674   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.4847    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.7030   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.4743    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -0.9655    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.4374   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    0.4442   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.0066   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.8560   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    0.3474    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    1.7326    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.2261    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.7727    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    2.6599   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
12 0.08
13 -0.15
15 0.13
16 0.13
17 -0.15
2 -0.52
24 0.15
28 0.15
29 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00001B2600000001

> <PUBCHEM_MMFF94_ENERGY>
55.5954

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.906

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18193844730095499015
11680611 10 18188765192691931216
116883 192 18126011708924245855
12553582 1 17905333179668138886
12716301 132 18411706503940669674
13140716 1 18122345945794414083
13538477 17 18187363263905952460
14022347 108 17974870658621625850
14817 1 15798836980235920640
15279308 132 18270402664191791048
15309172 13 18338251357551664433
16752209 62 18336264647240382135
16945 1 18338238266221866030
193761 8 17978517751665265269
19591789 44 18194418705288374711
20388701 513 18125996307144960026
20510252 161 18343587360237112776
20645476 183 18042425593782294316
20645477 70 17756429262582767829
20711985 344 18192445270910772198
21524375 3 18128532674105892277
21650355 55 18049979371904060154
22112679 90 17967526922139153212
23184049 29 18121492724655189032
2334 1 18338241453309321143
23402539 116 18198885063343713375
23419403 2 13394930860723453135
23493267 7 17461189602286957440
23526113 38 17631469886170504190
23557571 272 18199479942548392444
23559900 14 18271258119341699494
23598291 2 17530971289170601540
23598294 1 18262528107647220034
257057 1 17690266531794438970
2748010 2 18265627476354577071
305870 269 18050558556475332712
3071541 236 18335971043270382531
34934 24 17403176392187281838
352729 6 18409454699810775101
43471831 8 18192714436489769105
458136 41 17906480747621303137
58807428 26 18194107534775605898
5902787 121 17471001949070066850
7364860 26 17548128931403011145
77492 1 17603865641706505252
81228 2 18269840985211300227
84936 182 17696466291353679265
88987 49 18409731789889796100

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
4.62
3.57
1.14
1.85
1.85
-0.17
-1.09
-0.63
-3.71
-0.05
1.59
-0.1
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.03

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$